N,N-dimethyl-2-{[2-(3-methyl-1,2-oxazol-5-yl)acetamido]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide

• ChemBase ID: 610388
• Molecular Formular: C17H24N6O3
• Molecular Mass: 360.41086
• Monoisotopic Mass: 360.19098866
• SMILES: c12n(nc(c1)CNC(=O)Cc1onc(c1)C)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(Cc1onc(c1)C)NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C
• InChI: InChI=1S/C17H24N6O3/c1-12-7-15(26-20-12)9-16(24)18-10-13-8-14-11-22(17(25)21(2)3)5-4-6-23(14)19-13/h7-8H,4-6,9-11H2,1-3H3,(H,18,24)
• InChIKey: OYEHZEFKDUTFJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-2-{[2-(3-methyl-1,2-oxazol-5-yl)acetamido]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC Traditional name: N,N-dimethyl-2-{[2-(3-methyl-1,2-oxazol-5-yl)acetamido]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• Synonyms: N,N-dimethyl-2-({[(3-methylisoxazol-5-yl)acetyl]amino}methyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.468622
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2320503
• LogD (pH = 7.4): -1.2320178
• Log P: -1.232017
• Molar Refractivity: 107.0472 cm^3
• Polarizability: 35.803635 Å^3
• Polar Surface Area: 96.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.42
• LOG S: -1.93
• Polar Surface Area: 96.5 Å^2
• Rotatable Bonds: 4